3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-propan-2-ylimidazolidine-2,4-dione

C20H27N3O4 — CID 138621446

About 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-propan-2-ylimidazolidine-2,4-dione

3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-propan-2-ylimidazolidine-2,4-dione (PubChem CID 138621446) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-propan-2-ylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-propan-2-ylimidazolidine-2,4-dione
• PubChem CID: 138621446
• Molecular Formula: C20H27N3O4
• Molecular Weight: 373.45 g/mol
• Exact Mass: 373.20
• IUPAC Name: 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-propan-2-ylimidazolidine-2,4-dione
• SMILES: CC(C)N1CC(=O)N([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C1=O
• InChI: InChI=1S/C20H27N3O4/c1-14(2)22-12-19(24)23(20(22)25)15-6-5-9-21(10-15)11-16-13-26-17-7-3-4-8-18(17)27-16/h3-4,7-8,14-16H,5-6,9-13H2,1-2H3/t15-,16-/m0/s1
• InChIKey: UNKXRZVUIANUKD-HOTGVXAUSA-N
• XLogP: 1.96
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.45
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-propan-2-ylimidazolidine-2,4-dione?

The IUPAC name of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-propan-2-ylimidazolidine-2,4-dione (CID 138621446) is 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-propan-2-ylimidazolidine-2,4-dione.

What is the SMILES notation for 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-propan-2-ylimidazolidine-2,4-dione?

The canonical SMILES for 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-propan-2-ylimidazolidine-2,4-dione is CC(C)N1CC(=O)N([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C1=O.

What is the InChIKey of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-propan-2-ylimidazolidine-2,4-dione?

The InChIKey is UNKXRZVUIANUKD-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-14(2)22-12-19(24)23(20(22)25)15-6-5-9-21(10-15)11-16-13-26-17-7-3-4-8-18(17)27-16/h3-4,7-8,14-16H,5-6,9-13H2,1-2H3/t15-,16-/m0/s1.

What are the key properties of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-propan-2-ylimidazolidine-2,4-dione?

3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-propan-2-ylimidazolidine-2,4-dione has a molecular weight of 373.45 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-propan-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 138621446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).